6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[[4-[1-[3-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]propyl]piperidin-4-yl]phenoxy]methyl]pyridine-2-carboxylic acid

C56H59N9O6S — CID 177020568

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[[4-[1-[3-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]propyl]piperidin-4-yl]phenoxy]methyl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[[4-[1-[3-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]propyl]piperidin-4-yl]phenoxy]methyl]pyridine-2-carboxylic acid (PubChem CID 177020568) has the molecular formula C56H59N9O6S and a molecular weight of 986.21 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[[4-[1-[3-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]propyl]piperidin-4-yl]phenoxy]methyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[[4-[1-[3-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]propyl]piperidin-4-yl]phenoxy]methyl]pyridine-2-carboxylic acid
• PubChem CID: 177020568
• Molecular Formula: C56H59N9O6S
• Molecular Weight: 986.21 g/mol
• Exact Mass: 985.43
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[[4-[1-[3-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]propyl]piperidin-4-yl]phenoxy]methyl]pyridine-2-carboxylic acid
• SMILES: Cn1nc(C2CCC(=O)NC2=O)c2ccc(N3CCC(CCCN4CCC(c5ccc(OCc6ccc(N7CCc8cccc(C(=O)Nc9nc%10ccccc%10s9)c8C7)nc6C(=O)O)cc5)CC4)CC3)cc21
• InChI: InChI=1S/C56H59N9O6S/c1-62-47-32-40(14-17-43(47)52(61-62)44-18-20-50(66)59-54(44)68)64-29-21-35(22-30-64)6-5-26-63-27-23-37(24-28-63)36-11-15-41(16-12-36)71-34-39-13-19-49(58-51(39)55(69)70)65-31-25-38-7-4-8-42(45(38)33-65)53(67)60-56-57-46-9-2-3-10-48(46)72-56/h2-4,7-17,19,32,35,37,44H,5-6,18,20-31,33-34H2,1H3,(H,69,70)(H,57,60,67)(H,59,66,68)
• InChIKey: LEEKVSDBEWZHQD-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 175.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	986.21
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[[4-[1-[3-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]propyl]piperidin-4-yl]phenoxy]methyl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[[4-[1-[3-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]propyl]piperidin-4-yl]phenoxy]methyl]pyridine-2-carboxylic acid (CID 177020568) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[[4-[1-[3-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]propyl]piperidin-4-yl]phenoxy]methyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[[4-[1-[3-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]propyl]piperidin-4-yl]phenoxy]methyl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[[4-[1-[3-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]propyl]piperidin-4-yl]phenoxy]methyl]pyridine-2-carboxylic acid is Cn1nc(C2CCC(=O)NC2=O)c2ccc(N3CCC(CCCN4CCC(c5ccc(OCc6ccc(N7CCc8cccc(C(=O)Nc9nc%10ccccc%10s9)c8C7)nc6C(=O)O)cc5)CC4)CC3)cc21.

What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[[4-[1-[3-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]propyl]piperidin-4-yl]phenoxy]methyl]pyridine-2-carboxylic acid?

The InChIKey is LEEKVSDBEWZHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H59N9O6S/c1-62-47-32-40(14-17-43(47)52(61-62)44-18-20-50(66)59-54(44)68)64-29-21-35(22-30-64)6-5-26-63-27-23-37(24-28-63)36-11-15-41(16-12-36)71-34-39-13-19-49(58-51(39)55(69)70)65-31-25-38-7-4-8-42(45(38)33-65)53(67)60-56-57-46-9-2-3-10-48(46)72-56/h2-4,7-17,19,32,35,37,44H,5-6,18,20-31,33-34H2,1H3,(H,69,70)(H,57,60,67)(H,59,66,68).

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[[4-[1-[3-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]propyl]piperidin-4-yl]phenoxy]methyl]pyridine-2-carboxylic acid?

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[[4-[1-[3-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]propyl]piperidin-4-yl]phenoxy]methyl]pyridine-2-carboxylic acid has a molecular weight of 986.21 g/mol, XLogP of 9.07, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[[4-[1-[3-[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]propyl]piperidin-4-yl]phenoxy]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 177020568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).